ChemSpider 2D Image | But-2-yne | C4H6

But-2-yne

  • Molecular FormulaC4H6
  • Average mass54.090 Da
  • Monoisotopic mass54.046951 Da
  • ChemSpider ID9990

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

But-2-yne [Wiki]
207-962-2 [EINECS]
2-Butin [German] [ACD/IUPAC Name]
2-Butyne [ACD/Index Name] [ACD/IUPAC Name]
2-Butyne [French] [ACD/Index Name] [ACD/IUPAC Name]
Crotonylene
2-丁炔 [Chinese]
503-17-3 [RN]
acetylene, dimethyl-
CH3C.$.CCH3
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

19178_FLUKA [DBID]
254339_ALDRICH [DBID]
UN1144 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      12-36/37/38 Alfa Aesar A13823
      3 Alfa Aesar A13823
      3-9-16-26-29-33-37 Alfa Aesar A13823
      Danger Alfa Aesar A13823
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A13823
      H224-H315-H319-H335 Alfa Aesar A13823
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A13823
  • Gas Chromatography
    • Retention Index (Kovats):

      436 (estimated with error: 39) NIST Spectra mainlib_227606, replib_18903, replib_61942
      488 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 100 m; Column type: Capillary; Description: 5C(10min)=>5C/min=>50C(48min)=>1.5C/min=>195C(91min); CAS no: 503173; Active phase: Petrocol DH-100; Carrier gas: He; Data type: Kovats RI; Authors: Haagen-Smit Laboratory, Procedure for the detailed hydrocarbon analysis of gasolines by single column high efficiency (capillary) column gas chromatography, SOP NO. MLD 118, Revision No. 1.1, California Environmental Protection Agency, Air Resources Board, El Monte, California, 1997, 22.) NIST Spectra nist ri
      490 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: -40 C for 12 min; -40 - 125 C at 3 deg.min; 125-185 C at 6 deg/min; 185 - 220 C at 20 deg/min; hold 220 C for 2 min; CAS no: 503173; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Kovats RI; Authors: Hoekman, S.K., Improved gas chromatography procedure for speciated hydrocarbon measurements of vehicle emissions, J. Chromatogr., 639, 1993, 239-253.) NIST Spectra nist ri
      462 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 86 C; CAS no: 503173; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      463 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 27 C; CAS no: 503173; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 49 C; CAS no: 503173; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 67 C; CAS no: 503173; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      473 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 10 m; Column type: Packed; Start T: 26 C; CAS no: 503173; Active phase: Squalane; Data type: Kovats RI; Authors: Zulaica, J.; Guiochon, G., Analyse des hauts polymeres par chromatographie en phase gazeuse de leurs produits de pyrolyse. II. Application a quelques hydrocarbures macromoleculaires purs, Bull. Soc. Chim. Fr., 4, 1966, 1351-1363.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      466 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 503173; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
      482 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 0C (3min) =>3C/min => 50C =>5C/min =>220C (30min); CAS no: 503173; Active phase: CP-Sil5 CB MS; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: Tirillini, B.; Verdelli, G.; Paolocci, F.; Ciccioli, P.; Frattoni, M., The volatile organic compounds from the mycelium of Tuber borchii Vitt., Phytochemistry, 55, 2000, 983-985.) NIST Spectra nist ri
    • Retention Index (Linear):

      478 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 503173; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.7±0.1 g/cm3
Boiling Point: 25.6±3.0 °C at 760 mmHg
Vapour Pressure: 745.1±0.0 mmHg at 25°C
Enthalpy of Vaporization: 26.0±0.8 kJ/mol
Flash Point: -48.5±11.2 °C
Index of Refraction: 1.393
Molar Refractivity: 18.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.26
ACD/KOC (pH 5.5): 171.26
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.26
ACD/KOC (pH 7.4): 171.26
Polar Surface Area: 0 Å2
Polarizability: 7.4±0.5 10-24cm3
Surface Tension: 22.4±3.0 dyne/cm
Molar Volume: 77.9±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.59
    Log Kow (Exper. database match) =  1.46
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  38.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -61.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  711  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -32.3 deg C
    BP  (exp database):  26.9 deg C
    VP  (exp database):  7.06E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2246
       log Kow used: 1.46 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5942.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-002  atm-m3/mole
   Group Method:   5.11E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.253E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (exp database)
  Log Kaw used:  -0.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7218
   Biowin2 (Non-Linear Model)     :   0.9038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0796  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7697  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5520
   Biowin6 (MITI Non-Linear Model):   0.7316
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.2960
     BioHC Half-Life (days)     :   1.9770

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.41E+004 Pa (706 mm Hg)
  Log Koa (Koawin est  ): 1.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.19E-011 
       Octanol/air (Koa) model:  1.6E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.15E-009 
       Mackay model           :  2.55E-009 
       Octanol/air (Koa) model:  1.28E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.2720 E-12 cm3/molecule-sec
      Half-Life =     0.392 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.706 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.85E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.79
      Log Koc:  1.641 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.424 (BCF = 2.656)
       log Kow used: 1.46 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00511 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:     0.8348  hours   (50.09 min)
    Half-Life from Model Lake :      70.77  hours   (2.949 days)

 Removal In Wastewater Treatment:
    Total removal:              67.13  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     0.83  percent
    Total to Air:               66.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11.6            9.36         1000       
   Water     76.7            360          1000       
   Soil      11.6            720          1000       
   Sediment  0.179           3.24e+003    0          
     Persistence Time: 82.8 hr




                    

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